OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of n-alkanes


Physiochemical Properties
Molecular Weight 44.097 nRot 0
Heavy Atom Molecular Weight 36.033 nRig 0
Exact Molecular Weight 44.0626 nRing 0
Solubility: LogS -2.155 nHRing 0
Solubility: LogP 2.249 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 3 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 10.3443
nHD 0 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.385
Synth 1.755
Natural Product Likeliness -0.084
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.06
HIA 0.003
CACO-2 -4.097
Distribution
MDCK 0.0000297
BBB 0.995
PPB 0.58885
VDSS 1.49
Metabolism
FU 0.504269
CYP1A2-inh 0.89
CYP1A2-sub 0.924
CYP2c19-inh 0.129
CYP2c19-sub 0.894
CYP2c9-inh 0.029
CYP2c9-sub 0.661
CYP2d6-inh 0.024
CYP2d6-sub 0.494
CYP3a4-inh 0.011
CYP3a4-sub 0.22
Excretion
CL 8.905
T12 0.724
Toxicity
hERG 0.018
Ames 0.016
ROA 0.663
SkinSen 0.239
Carcinogencity 0.395
EI 0.993
Respiratory 0.572
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.958861
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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